4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase ID: 104448
• Molecular Formular: C36H46N4
• Molecular Mass: 534.77724
• Monoisotopic Mass: 534.37224749
• SMILES: CCc1c2[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\2)/C(=C5CC)CC)/c(CC)c4CC)C(=C3CC)CC)c1CC
• Canonical SMILES: CCC1=C(CC)/C/2=C/c3[nH]c(c(c3CC)CC)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CC)c4CC)C(=C3CC)CC
• InChI: InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
• InChIKey: HCIIFBHDBOCSAF-MUZKIALCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene; 4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• IUPAC Traditional name: octaethylporphyrin
• Synonyms: Octaethylporphine; 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine; OCTAETHYLPORPHINE; 八乙基卟吩; 2,3,7,8,12,13,17,18-八乙基-21H,23H-卟吩

Database IDs

• CAS Number: 2683-82-1
• EC Number: 220-243-8
• MDL Number: MFCD00009627
• Beilstein Number: 379798
• PubChem SID: 162091463; 24855206
• PubChem CID: 102311

CALCULATED PROPERTIES

• Acid pKa: 16.376608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 12.20089
• LogD (pH = 7.4): 12.294732
• Log P: 12.296
• Molar Refractivity: 169.5942 cm^3
• Polarizability: 70.02285 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Absorption Wavelength: λmax 401 nm

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... TERT(7015)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H46N4

DETAILS

Sigma Aldrich - 252409

Packaging
1, 5 g in glass bottle
100 mg in glass bottle